(E)-1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one

C21H24N2O5S — CID 2097382

IUPAC(E)-1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1OC
InChIInChI=1S/C21H24N2O5S/c1-27-19-10-8-17(16-20(19)28-2)9-11-21(24)22-12-14-23(15-13-22)29(25,26)18-6-4-3-5-7-18/h3-11,16H,12-15H2,1-2H3/b11-9+
InChIKeyGXGXAZXNOLGFMD-PKNBQFBNSA-N
MW416.50 g/mol
LogP2.25
Rot. Bonds6

About (E)-1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one

(E)-1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one (PubChem CID 2097382) has the molecular formula C21H24N2O5S and a molecular weight of 416.50 g/mol. Its IUPAC name is (E)-1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
PubChem CID2097382
Molecular FormulaC21H24N2O5S
Molecular Weight416.50 g/mol
Exact Mass416.14
IUPAC Name(E)-1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1OC
InChIInChI=1S/C21H24N2O5S/c1-27-19-10-8-17(16-20(19)28-2)9-11-21(24)22-12-14-23(15-13-22)29(25,26)18-6-4-3-5-7-18/h3-11,16H,12-15H2,1-2H3/b11-9+
InChIKeyGXGXAZXNOLGFMD-PKNBQFBNSA-N
XLogP2.25
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2E)-3-(3,4-dimethoxyphenyl)-1-(4-methylpiperazinyl)prop-2-en-1-one
CID 912523
ethyl 4-[(2E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]piperazine-1-carboxylate
CID 2083658
1-(3,4-Dimethoxybenzyl)-4-[(4-methylphenyl)sulfonyl]piperazine
CID 1122329
(3,4-Dimethoxyphenyl){4-[(4-fluorophenyl)sulfonyl]piperazin-1-yl}methanone
CID 1151641
1-{3-[4-Methoxy-3-(1-piperidinylsulfonyl)phenyl]acryloyl}-4-methylpiperazine
CID 1191208
3-(3,4-Dimethoxyphenyl)-1-[4-(2-phenylethenesulfonyl)piperazin-1-yl]prop-2-en-1-one
CID 2446477
(E)-1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(2-methoxyphenyl)prop-2-en-1-one
CID 6215456
(E)-3-[3-ethoxy-4-(2-methylpropoxy)phenyl]-N-[2-(4-sulfamoylphenyl)ethyl]prop-2-enamide
CID 6249557
(2E)-3-(3,4-dimethoxyphenyl)-1-(4-ethylpiperazinyl)prop-2-en-1-one
CID 2326380
(E)-1-[4-(2-bromophenyl)sulfonylpiperazin-1-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 6212402
1-(3,4-Dimethoxybenzyl)-4-[(4-methoxyphenyl)sulfonyl]piperazine
CID 1131681
(E)-3-(4-fluorophenyl)-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 2671117

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one (CID 2097382) is (E)-1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one is COc1ccc(/C=C/C(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1OC.
What is the InChIKey of (E)-1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one?
The InChIKey is GXGXAZXNOLGFMD-PKNBQFBNSA-N. The full InChI is InChI=1S/C21H24N2O5S/c1-27-19-10-8-17(16-20(19)28-2)9-11-21(24)22-12-14-23(15-13-22)29(25,26)18-6-4-3-5-7-18/h3-11,16H,12-15H2,1-2H3/b11-9+.
What are the key properties of (E)-1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one?
(E)-1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one has a molecular weight of 416.50 g/mol, XLogP of 2.25, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 2097382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).